3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione

C11H9F3N2S — CID 14576744

IUPAC3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1ccc(Cn2cc[nH]c2=S)cc1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)9-3-1-8(2-4-9)7-16-6-5-15-10(16)17/h1-6H,7H2,(H,15,17)
InChIKeyYFMXLOOIUYQTLO-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.61
Rot. Bonds2

About 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione

3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione (PubChem CID 14576744) has the molecular formula C11H9F3N2S and a molecular weight of 258.27 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione
PubChem CID14576744
Molecular FormulaC11H9F3N2S
Molecular Weight258.27 g/mol
Exact Mass258.04
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1ccc(Cn2cc[nH]c2=S)cc1
InChIInChI=1S/C11H9F3N2S/c12-11(13,14)9-3-1-8(2-4-9)7-16-6-5-15-10(16)17/h1-6H,7H2,(H,15,17)
InChIKeyYFMXLOOIUYQTLO-UHFFFAOYSA-N
XLogP3.61
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Imidazole-2-thiol, 4-phenyl-
CID 1132611
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
N-(Phenylmethyl)thiourea
CID 737375
1-benzyl-1H-imidazole-2-thiol
CID 667838
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)-
CID 3022078
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
N,N-dimethyl-N'-(4-methylbenzyl)thiourea
CID 2737949
1-benzyl-5-(4-fluorophenyl)-1H-imidazole-2-thiol
CID 4962104
1-allyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 856143
1-methyl-5-(4-phenylphenyl)-1H-imidazole-2-thiol
CID 4962048
1-ethyl-5-phenyl-1H-imidazole-2-thiol
CID 4962052

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione (CID 14576744) is 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione is FC(F)(F)c1ccc(Cn2cc[nH]c2=S)cc1.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione?
The InChIKey is YFMXLOOIUYQTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2S/c12-11(13,14)9-3-1-8(2-4-9)7-16-6-5-15-10(16)17/h1-6H,7H2,(H,15,17).
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione?
3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione has a molecular weight of 258.27 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 14576744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).